CID 3065353

Succinamic acid, n-(5-isopropyl-1,3,4-thiadiazol-2-yl)-, allyl ester

Structural Information

Molecular Formula
C12H17N3O3S
SMILES
CC(C)C1=NN=C(S1)NC(=O)CCC(=O)OCC=C
InChI
InChI=1S/C12H17N3O3S/c1-4-7-18-10(17)6-5-9(16)13-12-15-14-11(19-12)8(2)3/h4,8H,1,5-7H2,2-3H3,(H,13,15,16)
InChIKey
VYQCWKBYLAWTAF-UHFFFAOYSA-N
Compound name
prop-2-enyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.09906 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.106336 166.2
[M+Na]+ 306.088278 172.3
[M-H]- 282.091784 167.1
[M+NH4]+ 301.132883 181.3
[M+K]+ 322.062218 170.0
[M+H-H2O]+ 266.096320 158.4
[M+HCOO]- 328.097261 181.9
[M+CH3COO]- 342.112911 200.2
[M+Na-2H]- 304.073726 163.9
[M]+ 283.09851142 170.9
[M]- 283.09960858 170.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.